FMO DATABASE

FMODB ID: 6YZ7Z

Calculation Name: 1WIW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WIW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIM3

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3794807.082027
FMO2-HF: Nuclear repulsion	3688115.502494
FMO2-HF: Total energy	-106691.579533
FMO2-MP2: Total energy	-107009.50008

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.549	-1.249	3.731	-3.352	-6.679	-0.023

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASP	-1	-0.791	-0.891	2.681	-9.101	-5.208	0.836	-2.128	-2.602	-0.015
4	A	4	LEU	0	0.026	0.022	4.259	0.958	1.139	0.000	-0.017	-0.164	0.000
5	A	5	ASP	-1	-0.804	-0.876	6.484	-0.639	-0.639	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.865	0.943	7.858	1.711	1.711	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.899	-0.953	9.640	-0.422	-0.422	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.895	-0.976	11.100	-0.808	-0.808	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.068	-0.054	7.191	0.127	0.127	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.032	-0.046	10.023	0.196	0.196	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.030	0.012	13.184	0.095	0.095	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.064	-0.025	11.856	0.067	0.067	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.751	-0.866	14.694	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.902	0.950	16.488	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.052	-0.018	19.988	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.010	0.019	20.201	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.027	0.004	18.263	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.027	0.009	16.967	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.054	-0.034	18.937	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.809	-0.893	22.392	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.014	0.001	18.212	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.848	0.973	21.433	0.178	0.178	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.887	-0.954	22.888	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.019	0.017	25.373	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.034	0.033	27.335	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.008	-0.002	29.649	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.056	-0.034	30.086	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.031	-0.004	32.869	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.017	0.002	34.771	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.003	-0.008	38.508	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.001	0.003	40.986	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.011	0.012	44.269	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.875	-0.920	47.207	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.016	0.000	48.479	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.039	0.011	45.488	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.000	0.020	50.324	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.037	0.057	51.364	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.008	-0.013	51.048	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.021	-0.021	46.304	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.023	0.022	45.672	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.029	-0.023	40.896	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.053	0.044	40.226	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.046	-0.024	36.998	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.007	-0.007	35.680	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.087	0.038	31.717	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.894	-0.938	28.978	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.027	0.004	31.126	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.025	-0.001	32.699	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.031	0.008	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.026	0.013	32.007	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.035	0.020	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.009	0.026	33.370	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.052	-0.020	31.542	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.066	-0.056	35.168	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.031	-0.023	38.411	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.063	-0.016	40.376	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.004	0.014	42.598	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.889	-0.953	42.229	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.035	0.050	43.903	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.007	-0.008	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.957	-0.968	50.691	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.966	-0.994	53.390	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.011	0.010	52.770	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.053	-0.060	47.694	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.012	0.014	45.632	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.026	-0.029	42.520	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.013	42.020	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.005	-0.012	37.163	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.757	-0.847	37.572	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.033	0.009	34.119	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.008	-0.019	31.901	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.018	-0.030	24.006	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.759	-0.863	30.097	0.028	0.028	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.046	-0.020	30.234	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.024	-0.018	32.944	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.824	-0.910	32.896	0.035	0.035	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.077	-0.034	36.873	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.084	0.037	38.472	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.070	-0.040	40.487	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.032	-0.016	43.217	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.034	0.066	43.383	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.050	-0.057	45.410	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.024	-0.011	45.995	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.093	-0.062	48.858	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.952	-0.982	51.103	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.083	0.027	50.362	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.010	0.019	53.113	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.846	0.910	56.672	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.014	0.030	51.809	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.761	0.860	50.299	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.003	47.346	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.001	0.011	44.715	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.803	0.865	43.042	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.016	0.007	38.278	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.065	0.012	37.302	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.007	0.016	34.720	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.826	0.913	36.804	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.027	-0.014	39.675	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.044	-0.017	42.395	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.112	-0.016	40.487	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.861	-0.926	43.739	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.031	-0.012	40.023	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.011	-0.016	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.043	-0.024	33.263	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.037	-0.015	32.059	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.010	-0.007	29.692	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.001	-0.023	26.383	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.021	22.221	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.024	-0.012	22.079	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.003	-0.001	25.860	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.007	0.012	27.351	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.032	-0.037	28.418	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.852	0.924	27.698	0.047	0.047	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.031	0.019	32.609	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.022	0.005	32.513	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.897	0.953	34.240	0.038	0.038	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.009	-0.011	35.928	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.038	0.014	38.210	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.031	-0.015	36.098	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.022	-0.011	39.057	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.023	-0.004	41.952	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.081	-0.043	42.586	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.017	0.013	45.149	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.909	0.952	39.632	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.826	-0.936	40.415	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.952	-0.988	39.771	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.010	0.006	36.743	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.025	0.040	34.792	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.917	0.978	34.939	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.010	-0.013	34.551	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.011	0.001	30.593	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.810	-0.893	30.260	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.979	-0.984	29.950	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.037	0.012	28.391	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.012	-0.014	25.688	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.054	-0.014	24.975	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.975	-0.987	25.467	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.823	-0.887	21.233	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.949	0.970	20.896	0.104	0.104	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.863	0.945	20.512	0.110	0.110	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.947	0.967	17.776	0.100	0.100	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.025	0.020	16.021	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.067	0.085	15.636	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.026	0.000	13.191	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.918	-0.952	13.109	-0.402	-0.402	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.066	-0.012	14.559	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.033	0.028	11.023	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.033	-0.005	6.081	0.157	0.157	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.987	-0.989	9.385	-0.092	-0.092	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.965	-0.984	11.390	-0.234	-0.234	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.050	-0.015	11.781	0.098	0.098	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.021	-0.023	12.270	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.017	0.021	13.591	0.051	0.051	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.765	0.868	8.630	0.801	0.801	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.015	0.014	8.704	0.106	0.106	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.002	-0.010	9.720	0.176	0.176	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.016	0.001	8.959	0.088	0.088	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.012	-0.034	2.457	-1.111	0.182	2.694	-0.991	-2.996	-0.006
159	A	159	THR	0	-0.077	-0.013	6.805	0.255	0.255	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.030	-0.029	9.592	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.015	0.013	2.782	-0.925	-0.230	0.199	-0.183	-0.711	-0.002
162	A	162	GLU	-1	-1.004	-1.006	5.388	0.771	0.771	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.811	0.904	8.849	-0.599	-0.599	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.056	-0.030	11.745	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.022	-0.017	13.715	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.015	0.024	16.208	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.029	-0.001	16.620	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.032	-0.005	21.415	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.016	-0.006	24.650	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.013	0.003	26.833	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.032	0.001	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.042	-0.046	30.556	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.845	0.904	28.904	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.026	0.014	28.962	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.019	-0.001	25.000	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.739	-0.838	24.486	0.060	0.060	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.062	0.037	24.084	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.008	-0.003	25.159	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.002	-0.005	19.779	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.025	-0.010	20.503	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.037	-0.021	21.035	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.024	-0.008	19.737	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.015	-0.013	13.527	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.000	0.032	17.018	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.713	0.832	19.046	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.007	0.008	16.131	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.022	-0.016	13.209	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.790	0.928	13.923	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.045	-0.042	13.276	0.053	0.053	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.030	-0.012	15.606	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.021	0.008	16.286	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.001	0.005	18.557	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.014	0.014	21.662	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.023	0.006	24.480	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.011	0.012	27.237	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.046	0.000	30.886	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.028	0.022	33.609	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.007	-0.005	28.963	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.067	0.028	29.799	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.961	-0.974	31.283	0.064	0.064	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.018	-0.022	25.361	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.002	-0.015	25.225	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.014	0.008	27.980	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.015	-0.006	30.703	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.028	-0.002	28.689	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.035	-0.020	23.385	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.859	-0.926	27.062	0.106	0.106	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.089	-0.032	29.868	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.890	0.946	25.294	-0.148	-0.148	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.033	0.031	25.369	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.794	-0.903	21.900	0.160	0.160	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.130	-0.075	20.780	0.019	0.019	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.036	0.008	20.460	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.889	-0.941	17.172	0.244	0.244	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.014	-0.006	14.402	0.032	0.032	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.041	-0.001	14.542	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.054	0.026	13.480	0.018	0.018	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.028	-0.009	15.615	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.004	-0.012	16.404	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	-0.012	19.081	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.020	-0.022	20.456	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.009	-0.001	23.634	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.037	-0.018	26.557	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.035	0.003	29.312	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.915	-0.965	31.165	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.903	-0.961	31.326	0.042	0.042	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.010	0.014	26.996	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.001	-0.001	27.400	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.034	0.008	29.110	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.007	-0.003	26.304	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.875	0.942	22.773	-0.068	-0.068	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.979	-0.982	25.676	0.063	0.063	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.069	-0.022	27.656	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.001	-0.024	22.749	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.937	-0.948	21.531	0.123	0.123	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.059	-0.029	21.865	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.821	0.888	23.502	-0.102	-0.102	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.039	-0.024	18.835	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.817	-0.879	13.470	0.411	0.411	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.034	-0.013	13.575	0.023	0.023	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.010	-0.001	15.643	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.019	-0.004	15.659	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.868	-0.930	17.693	0.054	0.054	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.024	-0.012	18.561	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.017	-0.016	21.032	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.017	0.000	23.558	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.037	-0.014	24.450	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.109	0.025	27.164	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.014	-0.001	30.491	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.023	-0.020	33.639	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ARG	1	1.051	1.021	33.267	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.026	0.006	32.486	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.010	0.008	31.507	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.023	-0.013	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.012	-0.005	27.677	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	MET	0	0.015	0.005	27.059	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.023	0.024	25.457	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.030	-0.016	23.186	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	TRP	0	-0.011	0.004	22.136	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.017	-0.042	22.142	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.841	0.895	17.870	0.041	0.041	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.020	0.000	16.415	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.027	0.017	17.663	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	TRP	0	0.004	-0.016	15.644	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.025	-0.025	12.953	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.013	0.007	12.880	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.026	-0.038	13.736	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.008	-0.056	9.818	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.014	0.015	8.347	-0.118	-0.118	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.016	0.011	9.456	0.037	0.037	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.004	9.323	0.064	0.064	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.026	-0.009	3.738	-0.376	-0.138	0.002	-0.033	-0.206	0.000
273	A	273	TYR	0	0.006	0.002	5.223	0.402	0.402	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.092	-0.040	7.688	0.230	0.230	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.048	-0.020	9.151	0.049	0.049	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.857	-0.940	12.600	-0.104	-0.104	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.015	-0.004	14.230	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.018	-0.003	16.607	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.807	-0.887	20.053	0.027	0.027	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.023	-0.020	20.536	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.048	0.032	23.725	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.055	-0.047	27.120	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.043	-0.023	29.538	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.950	-0.955	26.983	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)